dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium

C40H82NO2+ — CID 87530867

IUPACdimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(4,5)39(3)43-40(42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/q+1
InChIKeyPVIOHCJTZYDVEJ-UHFFFAOYSA-N
MW609.10 g/mol
LogP13.48
Rot. Bonds35

About dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium

dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium (PubChem CID 87530867) has the molecular formula C40H82NO2+ and a molecular weight of 609.10 g/mol. Its IUPAC name is dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium.

Molecular Properties

Compound Namedimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
PubChem CID87530867
Molecular FormulaC40H82NO2+
Molecular Weight609.10 g/mol
Exact Mass608.63
IUPAC Namedimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(4,5)39(3)43-40(42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/q+1
InChIKeyPVIOHCJTZYDVEJ-UHFFFAOYSA-N
XLogP13.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(1-tetradecanoyloxyethyl)azanium iodide
CID 88793400
decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide
CID 87632984
butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
CID 87631957
1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 166790157
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-tetradecylazanium
CID 175070696
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 166790156
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dimethyl-propyl-(1-tetradecanoyloxypropyl)azanium
CID 87632538

Frequently Asked Questions

What is the IUPAC name of dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium?
The IUPAC name of dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium (CID 87530867) is dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium.
What is the SMILES notation for dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium?
The canonical SMILES for dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium?
The InChIKey is PVIOHCJTZYDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(4,5)39(3)43-40(42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/q+1.
What are the key properties of dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium?
dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium has a molecular weight of 609.10 g/mol, XLogP of 13.48, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium is sourced from PubChem (CID 87530867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).